1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine

C20H22FN3O2 — CID 119133279

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
SMILESC/N=C(\NCC(O)c1ccccc1F)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C20H22FN3O2/c1-13(19-11-14-7-3-6-10-18(14)26-19)24-20(22-2)23-12-17(25)15-8-4-5-9-16(15)21/h3-11,13,17,25H,12H2,1-2H3,(H2,22,23,24)
InChIKeyGZKIGGOQQVHLBA-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.53
Rot. Bonds5

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine

1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine (PubChem CID 119133279) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
PubChem CID119133279
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
SMILESC/N=C(\NCC(O)c1ccccc1F)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C20H22FN3O2/c1-13(19-11-14-7-3-6-10-18(14)26-19)24-20(22-2)23-12-17(25)15-8-4-5-9-16(15)21/h3-11,13,17,25H,12H2,1-2H3,(H2,22,23,24)
InChIKeyGZKIGGOQQVHLBA-UHFFFAOYSA-N
XLogP3.53
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
CID 119133304
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119133303
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 119133298
1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111518321
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501433
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111378124
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-fluorobenzamide
CID 9367947
4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111378096
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 75532587
1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-[(1R)-1-(2-fluorophenyl)ethyl]-1-methylurea
CID 51934942
1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-hydroxy-4-methylpentyl)urea
CID 110910012
1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111337854

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine (CID 119133279) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine is C/N=C(\NCC(O)c1ccccc1F)NC(C)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine?
The InChIKey is GZKIGGOQQVHLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-13(19-11-14-7-3-6-10-18(14)26-19)24-20(22-2)23-12-17(25)15-8-4-5-9-16(15)21/h3-11,13,17,25H,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine?
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine has a molecular weight of 355.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine is sourced from PubChem (CID 119133279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).